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DOI: 10.4121/79ef09f1-b5c4-45ff-8bc7-648426be6e7b

Parsa Habibi; Poulumi Dey; Vlugt, Thijs; Othonas A. Moultos (2024): Sample simulation files for "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/79ef09f1-b5c4-45ff-8bc7-648426be6e7b.v1

Categories

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Chemical Engineering
• Engineering
• Chemical Sciences

Keywords

Aqueous electrolyte solutions Computational Chemical Physics Engineering Hydrogen Monte Carlo

Licence

CC0

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by Parsa Habibi , Poulumi Dey, Thijs Vlugt , Othonas A. Moultos

Sample simulations input/output files used for the publication titled "Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study". Please read the README files for more details and refer to the main manuscript for more details: https://pubs.aip.org/aip/jcp/article/161/5/054304/3305718/Effect-of-dissolved-KOH-and-NaCl-on-the-solubility

History

• 2024-08-08 first online, published, posted

Publisher

4TU.ResearchData

Format

BRICK-CFCMC simulation input files (zipped file)

Associated peer-reviewed publication

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

Organizations

TU Delft, Faculty of Mechanical Engineering, Department Process & Energy, Engineering Thermodynamics
TU Delft, Faculty of Mechanical Engineering, Department of Materials Science and Engineering